Mrv1909 03272018162D          

 30 33  0  0  0  0            999 V2000
    1.2776   -0.8264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5631   -1.2389    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.2776   -0.0014    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.0622   -1.0813    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -0.8264    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5631   -2.0639    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0622    0.2535    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.5631    0.4110    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638    0.8190    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5471   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -1.2389    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.1513   -0.0014    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1913    1.0684    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8566    0.4171    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -2.0639    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.5802   -0.8264    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -0.4139    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657    0.4110    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9614    1.3640    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5501    1.5876    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5802   -2.4764    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -1.2389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0905    2.1788    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2947   -2.0639    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.0092   -2.4764    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3638   -1.6468    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5631   -0.4139    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1513   -1.6514    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8657   -2.8889    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  1  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  1  0  0  0
  7 15  1  6  0  0  0
 11 16  1  0  0  0  0
 11 17  1  0  0  0  0
 11 18  1  1  0  0  0
 12 19  2  0  0  0  0
 14 20  1  0  0  0  0
 14 21  2  0  0  0  0
 16 22  1  0  0  0  0
 17 23  1  0  0  0  0
 20 24  1  0  0  0  0
 22 25  1  0  0  0  0
 25 26  1  6  0  0  0
  7 10  1  0  0  0  0
  8 12  1  0  0  0  0
 13 16  1  0  0  0  0
 23 25  1  0  0  0  0
  1 27  1  6  0  0  0
  2 28  1  1  0  0  0
  5 29  1  6  0  0  0
 16 30  1  1  0  0  0
M  END
> <DATABASE_ID>
DBMET02902

> <DATABASE_NAME>
drugbank

> <SMILES>
[H][C@@]12CC[C@](O)(C(=O)CO)[C@@]1(C)CC(=O)[C@@]1([H])[C@@]2([H])CC[C@]2([H])C[C@H](O)CC[C@]12C

> <INCHI_IDENTIFIER>
InChI=1S/C21H32O5/c1-19-7-5-13(23)9-12(19)3-4-14-15-6-8-21(26,17(25)11-22)20(15,2)10-16(24)18(14)19/h12-15,18,22-23,26H,3-11H2,1-2H3/t12-,13-,14+,15+,18-,19+,20+,21+/m1/s1

> <INCHI_KEY>
SYGWGHVTLUBCEM-ZIZPXRJBSA-N

> <FORMULA>
C21H32O5

> <MOLECULAR_WEIGHT>
364.482

> <EXACT_MASS>
364.22497413

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
58

> <JCHEM_AVERAGE_NEUTRAL_MICROSPECIES_CHARGE>
-2.7712936136135873e-06

> <JCHEM_AVERAGE_POLARIZABILITY>
40.072932325328665

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
(1R,3aS,3bS,5aR,7R,9aS,9bS,11aS)-1,7-dihydroxy-1-(2-hydroxyacetyl)-9a,11a-dimethyl-hexadecahydro-1H-cyclopenta[a]phenanthren-10-one

> <ALOGPS_LOGP>
2.04

> <JCHEM_LOGP>
1.4990142216666678

> <ALOGPS_LOGS>
-3.27

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NEUTRAL_CHARGE>
0

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
13.910215455310514

> <JCHEM_PKA_STRONGEST_ACIDIC>
12.577629514480979

> <JCHEM_PKA_STRONGEST_BASIC>
-1.356962040532166

> <JCHEM_POLAR_SURFACE_AREA>
94.83000000000001

> <JCHEM_REFRACTIVITY>
96.67619999999997

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
1.94e-01 g/l

> <JCHEM_TRADITIONAL_IUPAC>
5α-dihydronorethisterone

> <JCHEM_VEBER_RULE>
0

> <DRUGBANK_ID>
DBMET02902

> <NAME>
Tetrahydrocortisone

> <CAS_NUMBER>
53-05-4

> <UNII>
5HF9TM2D15

$$$$